CID 467984

Schembl6266

Structural Information

Molecular Formula
C36H49N7O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)C3=NC=CN=C3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC
InChI
InChI=1S/C36H49N7O7/c1-23(2)30(40-34(47)49-6)32(45)39-27(19-24-11-9-8-10-12-24)29(44)22-43(42-33(46)31(36(3,4)5)41-35(48)50-7)21-25-13-15-26(16-14-25)28-20-37-17-18-38-28/h8-18,20,23,27,29-31,44H,19,21-22H2,1-7H3,(H,39,45)(H,40,47)(H,41,48)(H,42,46)/t27-,29-,30-,31+/m0/s1
InChIKey
IPUWOPNFPCBQAL-MUFAAYGBSA-N
Compound name
methyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyrazin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

691.3693 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.37658 257.7
[M+Na]+ 714.35852 249.5
[M-H]- 690.36202 262.5
[M+NH4]+ 709.40312 250.5
[M+K]+ 730.33246 253.3
[M+H-H2O]+ 674.36656 245.4
[M+HCOO]- 736.36750 269.4
[M+CH3COO]- 750.38315 289.9
[M+Na-2H]- 712.34397 283.1
[M]+ 691.36875 259.6
[M]- 691.36985 259.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.